Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Include statistics for solvents that aren't participating in solvation #91

Open
orionarcher opened this issue Aug 17, 2023 · 0 comments
Labels
bug Something isn't working enhancement New feature or request

Comments

@orionarcher
Copy link
Collaborator

Currently, if a molecule is included as a solvent but isn't in any solvation shells, it will not be included in various dataframes and dictionaries that tabulate results. This leads to an unpredictable API where I cannot be certain if retrieving a value will work until I know the results.

e.g.

solute =  #  create solute
solute.run()
solute.coordination.coordination_numbers["A_SOLVENT"]  # will this error or not?
@orionarcher orionarcher added bug Something isn't working enhancement New feature or request labels Apr 1, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working enhancement New feature or request
Projects
None yet
Development

No branches or pull requests

1 participant